Compound Detail
CHEMBL117904
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Basic Information
| ChEMBL ID | CHEMBL117904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAKAFSGZUXCHLF-LSCFUAHRSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
0.84
ALogP
9
HBA
3
HBD
114.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.12
EC50 1 meas. best 4.75
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.12 | 7.12 | 76.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cel... | 10479279 |
| Adenosine receptor A1 | Ki | = | 76.0 | nM | 7.12 | Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain | 10479279 |
| Adenosine receptor A2a | Ki | = | 5700.0 | nM | 5.24 | Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tiss... | 10479279 |
| Cavia porcellus | EC50 | = | 18000.0 | nM | 4.75 | Negative inotropy effect in isolated guinea pig atria. | 10479279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479279 | 10.1021/jm960682u | Mus musculus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 10479279 | 10.1021/jm960682u | Adenosine receptor A1 | 1 |
| 10479279 | 10.1021/jm960682u | Adenosine receptor A2a | 1 |
| 10479279 | 10.1021/jm960682u | Unchecked | 1 |
| 10479279 | 10.1021/jm960682u | Cavia porcellus | 1 |
| 10479279 | 10.1021/jm960682u | Gerbillinae | 1 |
| 10479279 | 10.1021/jm960682u | Rattus norvegicus | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine